A compact Riemann surface of genus g, g > 1, can be decomposed into pairs of pants, i.e., into three hole spheres, by cutting the surface along 3g 3 simple closed non{intersecting geodesic curves. These curves can always be chosen in such a way that their hyperbolic lengths are bounded by 21g ([7]). First length controlled decompositions of Riemann surfaces into pairs of pants were found by Lip...

using gaussian 03, software the thermodynamic functions such as gibbs free energy, g, enthalpy, h, and entropy, s, of alanine and valine amino acids were theoretically studied at different solvents. first, the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g basis sets were employed to optimization of isolated alanine and valine amino acids in the gas phase. moreover, vib...

Artemisinins with activity against K-1 strains of P. falciparum were modeled the HF/3-21G method. To identify key features artemisinins necessary for their activities, MEP maps built and used. The PCA HCA studies showed that variables HOMO-1 energy, DM, Q1, BA, nCs are responsible separation between more active less compounds. A PLS model three principal components explaining 89% total informat...

Using Gaussian 03, software the thermodynamic functions such as Gibbs free energy, G, Enthalpy, H, and Entropy, S, of Alanine and Valine amino acids were theoretically studied at different solvents. First, the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G basis sets were employed to optimization of isolated Alanine and Valine amino acids in the gas phase. Moreover, Vib...

The optical properties of two series of thiophene-based polymers are interpreted by torsion analysis. When approached by the calculated HOMO/LUMO energy gaps of model molecules, the wavelength shifts from solutions to films are reasonable in cyclohexyl-substituted series but not in hexyl-substituted series, indicating that solid packing force plays a more important role in the former than in th...

A facile, experimentally calibrated computational procedure is described that affords the relative ordering of heme cofactor reduction potentials with respect to intrinsic shifts brought about by apoprotein induced heme-macrocycle distortion. The method utilizes heme-Fe partial atomic charges and is useful with the computationally inexpensive B3LYP/3-21g method calculated for simplified heme mo...

We present a fast computational method to efficiently screen enzyme activity. In the presented method, the effect of mutations on the barrier height of an enzyme-catalysed reaction can be computed within 24 hours on roughly 10 processors. The methodology is based on the PM6 and MOZYME methods as implemented in MOPAC2009, and is tested on the first step of the amide hydrolysis reaction catalyzed...

Previous studies suggest that blockade of melanocortin 3 and 4 receptors (MC3/4-R) markedly attenuates the chronic hypertensive effects of leptin. Although obesity has been reported to be associated with leptin "resistance," it is unclear whether obesity alters the cardiovascular and metabolic effects of chronic MC3/4-R activation. Therefore, we tested whether the cardiovascular and metabolic a...